Propagação de danos para o modelo Ising em uma rede quadrada totalmente frustrada

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Quantitative aspects of entanglement in the driven Jaynes-Cummings model

Adopting the framework of the Jaynes-Cummings model with an external quantum field, we obtain exact analytical expressions of the normally ordered moments for any kind of cavity and driving fields. Such analytical results are expressed in the integral form, with their integrands having a commom term that describes the product of the Glauber-Sudarshan quasiprobability distribution functions for each field, and a kernel responsible for the entanglement. Considering a specific initial state of the tripartite system, the normally ordered moments are then applied to investigate not only the squeezing effect and the nonlocal correlation measure based on the total variance of a pair of Einstein-Podolsky-Rosen type operators for continuous variable systems, but also the Shchukin-Vogel criterion. This kind of numerical investigation constitutes the first quantitative characterization of the entanglement properties for the driven Jaynes-Cummings model.

The energy landscape for solvent dynamics in electron transfer reactions: A minimalist model

Energy fluctuations of a solute molecule embedded in a polar solvent are investigated to depict the energy landscape for solvation dynamics. The system is modeled by a charged molecule surrounded by two layers of solvent dipolar molecules with simple rotational dynamics. Individual solvent molecules are treated as simple dipoles that can point toward or away from the central charge (Ising spins). Single-spin-flip Monte Carlo kinetics simulations are carried out in a two-dimensional lattice for different central charges, radii of outer shell, and temperatures. By analyzing the density of states as a function of energy and temperatures, we have determined the existence of multiple freezing transitions. Each of them can be associated with the freezing of a different layer of the solvent. (C) 2002 American Institute of Physics.

Agent-based model to rural-urban migration analysis

In this paper, we analyze the rural-urban migration phenomenon as it is usually observed in economies which are in the early stages of industrialization. The analysis is conducted by means of a statistical mechanics approach which builds a computational agent-based model. Agents are placed on a lattice and the connections among them are described via an Ising-like model. Simulations on this computational model show some emergent properties that are common in developing economies, such as a transitional dynamics characterized by continuous growth of urban population, followed by the equalization of expected wages between rural and urban sectors (Harris-Todaro equilibrium condition), urban concentration and increasing of per capita income. (c) 2005 Elsevier B.V. All rights reserved.

A Monte Carlo study of the anisotropic N=3 Ashkin-Teller model

The phase diagram of an asymmetric N = 3 Ashkin-Teller model is obtained by a numerical analysis which combines Monte Carlo renormalization group and reweighting techniques. Present results reveal several differences with those obtained by mean-field calculations and a Hamiltonian approach. In particular, we found Ising critical exponents along a line where Goldschmidt has located the Kosterlitz-Thouless multicritical point. On the other hand, we did find nonuniversal exponents along another transition line. Symmetry breaking in this case is very similar to the N = 2 case, since the symmetries associated to only two of the Ising variables are broken. However, for large values of the coupling constant ratio XW = W/K, when the only broken symmetry is of a hidden variable, we detected first-order phase transitions giving evidence supporting the existence of a multicritical point, as suggested by Goldschmidt, but in a different region of the phase diagram. © 2002 Elsevier Science B.V. All rights reserved.

Monte Carlo-Simulationen zum kritischen Verhalten dünner Ising-Filme

Monte Carlo-Simulationen zum kritischen Verhalten dünnerIsing-Filme Dünne Ising-Filme können als vereinfachtes Modell zurBeschreibung von binären Mischungen oder von Flüssigkeitenin schlitzartigen Kapillaren dienen. Infolge dereingeschränkten Geometrie unterscheidet sich das kritischeVerhalten dieser Systeme signifikant von dem einesBulk-Systems, es kommt zu einem Crossover von zwei- zudreidimensionalem kritischen Verhalten. Zusätzlichverschiebt sich der Phasenübergang in den ungesättigtenBereich, ein Effekt, der als 'capillary condensation'bezeichnet wird. In der vorliegenden Arbeit wurden die kritischenEigenschaften von Ising-Filmen im Rahmen einer MonteCarlo-Simulation untersucht. Zur Verbesserung der Effizienzwurde ein Cluster-Algorithmus verwendet, der um einenGhost-Spin-Term zur Behandlung der Magnetfelder erweitertwar. Bei der Datenanalyse kamen moderneMulti-Histogramm-Techniken zur Anwendung. Für alle untersuchten Schichtdicken konnten kritischeTemperatur und Magnetfeld sehr präzise bestimmt werden. DieSkalenhypothese von Fisher und Nakanishi, die dieVerschiebung des kritischen Punktes gegenüber seinesBulk-Wertes beschreibt, wurde sowohl für Systeme mit freienOberflächen als auch für Systeme mit schwachemOberflächenfeld bestätigt. Der Wert des Gap-Exponenten derOberfläche wurde mit $Delta_1$=0.459(13) in Übereinstimmungmit den Literaturwerten abgeschätzt. Die Observablen Magnetisierung und magnetischeSuszeptibilität sowie deren auf die Oberfläche bezogenenEntsprechungen zeigen kein reines zweidimensionaleskritisches Verhalten. Zu ihrer Beschreibung in der Nähe deskritischen Punktes wurden effektive Exponenten für dieeinzelnen Schichtdicken bestimmt.

[N]pT ensemble and finite-size-scaling study of the critical isostructural transition in the generalized exponential model of index 4.

First-order transitions of system where both lattice site occupancy and lattice spacing fluctuate, such as cluster crystals, cannot be efficiently studied by traditional simulation methods, which necessarily fix one of these two degrees of freedom. The difficulty, however, can be surmounted by the generalized [N]pT ensemble [J. Chem. Phys. 136, 214106 (2012)]. Here we show that histogram reweighting and the [N]pT ensemble can be used to study an isostructural transition between cluster crystals of different occupancy in the generalized exponential model of index 4 (GEM-4). Extending this scheme to finite-size scaling studies also allows us to accurately determine the critical point parameters and to verify that it belongs to the Ising universality class.

Nature of the spin-glass phase in dense packings of Ising dipoles with random anisotropy axes

By Monte Carlo simulations, we study the character of the spinglass (SG) phase in dense disordered packings of magnetic nanoparticles (NPs). We focus on NPs which have large uniaxial anisotropies and can be well represented as Ising dipoles. Dipoles are placed on SC lattices and point along randomly oriented axes. From the behaviour of a SG correlation length we determine the transition temperature Tc between the paramagnetic and a SG phase. For temperatures well below Tc we find distributions of the SG overlap parameter q that are strongly sample-dependent and exhibit several spikes. We find that the average width of spikes, and the fraction of samples with spikes higher than a certain threshold does not vary appreciably with the system sizes studied. We compare these results with the ones found previously for 3D site-diluted systems of parallel Ising dipoles and with the behaviour of the Sherrington-Kirkpatrick model.

Critical behavior of the three-dimensional Ising spin glass

We have simulated, using parallel tempering, the three-dimensional Ising spin glass model with binary couplings in a helicoidal geometry. The largest lattice (L520) has been studied using a dedicated computer (the SUE machine). We have obtained, measuring the correlation length in the critical region, strong evidence for a second-order finite-temperature phase transition, ruling out other possible scenarios like a KosterlitzThouless phase transition. Precise values for the ν and ƞ critical exponents are also presented.

Integrated Proteomics Identified Up-regulated Focal Adhesion-mediated Proteins In Human Squamous Cell Carcinoma In An Orthotopic Murine Model.

Understanding the molecular mechanisms of oral carcinogenesis will yield important advances in diagnostics, prognostics, effective treatment, and outcome of oral cancer. Hence, in this study we have investigated the proteomic and peptidomic profiles by combining an orthotopic murine model of oral squamous cell carcinoma (OSCC), mass spectrometry-based proteomics and biological network analysis. Our results indicated the up-regulation of proteins involved in actin cytoskeleton organization and cell-cell junction assembly events and their expression was validated in human OSCC tissues. In addition, the functional relevance of talin-1 in OSCC adhesion, migration and invasion was demonstrated. Taken together, this study identified specific processes deregulated in oral cancer and provided novel refined OSCC-targeting molecules.

Electronic And Structural Study Of Pt-modified Au Vicinal Surfaces: A Model System For Pt-au Catalysts.

Two single crystalline surfaces of Au vicinal to the (111) plane were modified with Pt and studied using scanning tunneling microscopy (STM) and X-ray photoemission spectroscopy (XPS) in ultra-high vacuum environment. The vicinal surfaces studied are Au(332) and Au(887) and different Pt coverage (θPt) were deposited on each surface. From STM images we determine that Pt deposits on both surfaces as nanoislands with heights ranging from 1 ML to 3 ML depending on θPt. On both surfaces the early growth of Pt ad-islands occurs at the lower part of the step edge, with Pt ad-atoms being incorporated into the steps in some cases. XPS results indicate that partial alloying of Pt occurs at the interface at room temperature and at all coverage, as suggested by the negative chemical shift of Pt 4f core line, indicating an upward shift of the d-band center of the alloyed Pt. Also, the existence of a segregated Pt phase especially at higher coverage is detected by XPS. Sample annealing indicates that the temperature rise promotes a further incorporation of Pt atoms into the Au substrate as supported by STM and XPS results. Additionally, the catalytic activity of different PtAu systems reported in the literature for some electrochemical reactions is discussed considering our findings.

The Soluble Guanylyl Cyclase Activator Bay 60-2770 Potently Relaxes The Pulmonary Artery On Congenital Diaphragmatic Hernia Rabbit Model.

Congenital diaphragmatic hernia (CDH) is associated with pulmonary hypertension which is often difficult to manage, and a significant cause of morbidity and mortality. In this study, we have used a rabbit model of CDH to evaluate the effects of BAY 60-2770 on the in vitro reactivity of left pulmonary artery. CDH was performed in New Zealand rabbit fetuses (n = 10 per group) and compared to controls. Measurements of body, total and left lung weights (BW, TLW, LLW) were done. Pulmonary artery rings were pre-contracted with phenylephrine (10 μM), after which cumulative concentration-response curves to glyceryl trinitrate (GTN; NO donor), tadalafil (PDE5 inhibitor) and BAY 60-2770 (sGC activator) were obtained as well as the levels of NO (NO3/NO2). LLW, TLW and LBR were decreased in CDH (p < 0.05). In left pulmonary artery, the potency (pEC50) for GTN was markedly lower in CDH (8.25 ± 0.02 versus 9.27 ± 0.03; p < 0.01). In contrast, the potency for BAY 60-2770 was markedly greater in CDH (11.7 ± 0.03 versus 10.5 ± 0.06; p < 0.01). The NO2/NO3 levels were 62 % higher in CDH (p < 0.05). BAY 60-2770 exhibits a greater potency to relax the pulmonary artery in CDH, indicating a potential use for pulmonary hypertension in this disease.

Bay 41-2272, A Soluble Guanylate Cyclase Stimulator, Relaxes Isolated Human Ureter In A Standardized In Vitro Model.

To characterize the relaxation induced by BAY 41-2272 in human ureteral segments. Ureter specimens (n = 17) from multiple organ human deceased donors (mean age 40 ± 3.2 years, male/female ratio 2:1) were used to characterize the relaxing response of BAY 41-2272. Immunohistochemical analysis for endothelial and neuronal nitric oxide synthase, guanylate cyclase stimulator (sGC) and type 5 phosphodiesterase was also performed. The potency values were determined as the negative log of the molar to produce 50% of the maximal relaxation in potassium chloride-precontracted specimens. The unpaired Student t test was used for the comparisons. Immunohistochemistry revealed the presence of endothelial nitric oxide synthase in vessel endothelia and neuronal nitric oxide synthase in urothelium and nerve structures. sGC was expressed in the smooth muscle and urothelium layer, and type 5 phosphodiesterase was present in the smooth muscle only. BAY 41-2272 (0.001-100 μM) relaxed the isolated ureter in a concentration dependent manner, with a potency and maximal relaxation value of 5.82 ± 0.14 and 84% ± 5%, respectively. The addition of nitric oxide synthase and sGC inhibitors reduced the maximal relaxation values by 21% and 45%, respectively. However, the presence of sildenafil (100 nM) significantly potentiated (6.47 ± 0.10, P <.05) this response. Neither glibenclamide or tetraethylammonium nor ureteral urothelium removal influenced the relaxation response by BAY 41-2272. BAY 41-2272 relaxes the human isolated ureter in a concentration-dependent manner, mainly by activating the sGC enzyme in smooth muscle cells rather than in the urothelium, although a cyclic guanosine monophosphate-independent mechanism might have a role. The potassium channels do not seem to be involved.

Atomic Charge Transfer-counter Polarization Effects Determine Infrared Ch Intensities Of Hydrocarbons: A Quantum Theory Of Atoms In Molecules Model.

Atomic charge transfer-counter polarization effects determine most of the infrared fundamental CH intensities of simple hydrocarbons, methane, ethylene, ethane, propyne, cyclopropane and allene. The quantum theory of atoms in molecules/charge-charge flux-dipole flux model predicted the values of 30 CH intensities ranging from 0 to 123 km mol(-1) with a root mean square (rms) error of only 4.2 km mol(-1) without including a specific equilibrium atomic charge term. Sums of the contributions from terms involving charge flux and/or dipole flux averaged 20.3 km mol(-1), about ten times larger than the average charge contribution of 2.0 km mol(-1). The only notable exceptions are the CH stretching and bending intensities of acetylene and two of the propyne vibrations for hydrogens bound to sp hybridized carbon atoms. Calculations were carried out at four quantum levels, MP2/6-311++G(3d,3p), MP2/cc-pVTZ, QCISD/6-311++G(3d,3p) and QCISD/cc-pVTZ. The results calculated at the QCISD level are the most accurate among the four with root mean square errors of 4.7 and 5.0 km mol(-1) for the 6-311++G(3d,3p) and cc-pVTZ basis sets. These values are close to the estimated aggregate experimental error of the hydrocarbon intensities, 4.0 km mol(-1). The atomic charge transfer-counter polarization effect is much larger than the charge effect for the results of all four quantum levels. Charge transfer-counter polarization effects are expected to also be important in vibrations of more polar molecules for which equilibrium charge contributions can be large.